摘要
利用一个四参数非线性模型 ,对处于电子基态下的XY6型分子的X -Y键的伸缩振动进行了描述 ,并将其应用于计算UF6分子中U -F键的伸缩振动能级 .计算中引入的模型Hamilton算符所包含的描述U -F键非谐振动的参数λ和描述U -F键之间的偶极 偶极相互作用参数ε1,ε2 由实验值得出 ,波函数 |ψn〉按形式为 |n ,α〉 =|n1〉|n2 〉|n3 〉|n4〉|n5〉|n6〉的基函数集展开 ,从而把复杂的Hamilton方程转化为简单的矩阵代数方程 .结果显示 ,该非线性模型能够较好地描述UF6分子的振动 (计算误差在 1.0cm-1之内 ) 。
A four-parameter nonlinear model is applied to describe the X - Y stretching modes of XY6 octahedral molecules in the electronic ground state and used in the calculation of U - F stretches of UF6 molecule. In this model, the Hamiltonian operator includes not only the anharmonic parameter, but also the dispersive parameters describing dipole-dipole interactions, reflecting the character of molecular stretching vibrations. The results obtained show that the model calculation describes the observed data well ( with the accuracy within 1. 0 cm(-1) ) and reasonably predicts some new vibrational bands at accurate energies not yet observed.
基金
国家自然科学基金资助项目 (10 2 74 0 5 5 )
关键词
UF6
伸缩振动
能级
非线性模型
UF6
stretching vibration
energy levels
nonlinear model
